N-(1,2-oxazol-3-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase ID: 593008
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: C1(ON=C(C1)CCc1ccccc1)C(=O)NCc1nocc1
• Canonical SMILES: O=C(C1ON=C(C1)CCc1ccccc1)NCc1nocc1
• InChI: InChI=1S/C16H17N3O3/c20-16(17-11-14-8-9-21-18-14)15-10-13(19-22-15)7-6-12-4-2-1-3-5-12/h1-5,8-9,15H,6-7,10-11H2,(H,17,20)
• InChIKey: QXSPVFRTGXACOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-3-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-3-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• Synonyms: N-(3-isoxazolylmethyl)-3-(2-phenylethyl)-4,5-dihydro-5-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.559716
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9851971
• LogD (pH = 7.4): 1.9880942
• Log P: 1.988134
• Molar Refractivity: 80.0432 cm^3
• Polarizability: 30.645683 Å^3
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.06
• LOG S: -2.99
• Polar Surface Area: 76.72 Å^2
• Rotatable Bonds: 6